3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one

C19H28N2O4 — CID 118762295

IUPAC3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3c(C)cc(C)n(C)c3=O)[C@H]2C1
InChIInChI=1S/C19H28N2O4/c1-12-10-13(2)20(3)17(22)16(12)18(23)21-9-8-19(25-5)7-6-14(24-4)11-15(19)21/h10,14-15H,6-9,11H2,1-5H3/t14-,15+,19-/m1/s1
InChIKeyBUDRCIPLVCCUQX-ZRGWGRIASA-N
MW348.44 g/mol
LogP1.80
Rot. Bonds3

About 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one

3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one (PubChem CID 118762295) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one.

Molecular Properties

Compound Name3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one
PubChem CID118762295
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3c(C)cc(C)n(C)c3=O)[C@H]2C1
InChIInChI=1S/C19H28N2O4/c1-12-10-13(2)20(3)17(22)16(12)18(23)21-9-8-19(25-5)7-6-14(24-4)11-15(19)21/h10,14-15H,6-9,11H2,1-5H3/t14-,15+,19-/m1/s1
InChIKeyBUDRCIPLVCCUQX-ZRGWGRIASA-N
XLogP1.80
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one?
The IUPAC name of 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one (CID 118762295) is 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one.
What is the SMILES notation for 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one?
The canonical SMILES for 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one is CO[C@@H]1CC[C@@]2(OC)CCN(C(=O)c3c(C)cc(C)n(C)c3=O)[C@H]2C1.
What is the InChIKey of 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one?
The InChIKey is BUDRCIPLVCCUQX-ZRGWGRIASA-N. The full InChI is InChI=1S/C19H28N2O4/c1-12-10-13(2)20(3)17(22)16(12)18(23)21-9-8-19(25-5)7-6-14(24-4)11-15(19)21/h10,14-15H,6-9,11H2,1-5H3/t14-,15+,19-/m1/s1.
What are the key properties of 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one?
3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one has a molecular weight of 348.44 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-1,4,6-trimethylpyridin-2-one is sourced from PubChem (CID 118762295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).